- Regarding the use or embedding of the Gaussian program into the GRRM, it is supposed that through aliases and environment variables we define which version of Gaussian program is connected to the GRRM (how it is explained in the manual in the section "how to run GRRM17 (with Gaussian 09)"( https://afir.sci.hokudai.ac.jp/documents/manual/9). Now, I was checking some of the files generated during a MIN calculation and a SC-AFIR calculation , specifically the file xxx_PARAM.rrm that is generated during the calculation says explicitly
"INPUT DATA SET OF THE GRRM VER. 13.X
Energy Calculation=GAUSSIAN03" ( It must be "GRRM VER 17. and ....=GAUSSIAN09" because I am connecting to Gaussian 09.)
So this part of the output made me wonder which version of Gaussian is in use? The one that we define in the aliases? the one that it seems to come with the GRRM program or is there a way or keyword to define specifically the version of Gaussian that we want to use with the GRRM?
GRRMp calls GRRM.out and Gaussian 03/09/16 by "subgrr" and "subgau", respectively, defined in your submission/login shell (please see: https://afir.sci.hokudai.ac.jp/documents/manual/9). You can control versions that are called from GRRMp by changing "subgrr" and "subgau".